4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C17H17FN2O3S2 — CID 22549967

IUPAC4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21
InChIInChI=1S/C17H17FN2O3S2/c1-12(21)20-8-9-24-17-7-6-15(10-16(17)20)25(22,23)19-11-13-2-4-14(18)5-3-13/h2-7,10,19H,8-9,11H2,1H3
InChIKeyATXVDDBGLOLEEC-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.76
Rot. Bonds4

About 4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 22549967) has the molecular formula C17H17FN2O3S2 and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID22549967
Molecular FormulaC17H17FN2O3S2
Molecular Weight380.47 g/mol
Exact Mass380.07
IUPAC Name4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESCC(=O)N1CCSc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21
InChIInChI=1S/C17H17FN2O3S2/c1-12(21)20-8-9-24-17-7-6-15(10-16(17)20)25(22,23)19-11-13-2-4-14(18)5-3-13/h2-7,10,19H,8-9,11H2,1H3
InChIKeyATXVDDBGLOLEEC-UHFFFAOYSA-N
XLogP2.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 22549967) is 4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is CC(=O)N1CCSc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21.
What is the InChIKey of 4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is ATXVDDBGLOLEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S2/c1-12(21)20-8-9-24-17-7-6-15(10-16(17)20)25(22,23)19-11-13-2-4-14(18)5-3-13/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of 4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 380.47 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 22549967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).